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RbCaAsIrS

Alexandria ALEX

Alex-ID: agm002129192 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
RbCaAsIrS
Alex-ID
agm002129192
Elements
5
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
309.38
ų
Cell a
7.9685
Å
Cell b
4.1977
Å
Cell c
10.5020
Å
α angle
90.00
°
β angle
118.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCaAsIrS
S
2.00 · 20.0%
As
2.00 · 20.0%
Ir
2.00 · 20.0%
Ca
2.00 · 20.0%
Rb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3465
eV/atom
Formation energy
-0.8797
eV/atom
Corrected total energy
-50.0126
eV
Raw total energy
-48.6856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
3.9232
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE_974_spg8

Decomposition

Rb6CaS4 RbCaAs Rb(AsIr)2 CaIr2 CaS

Computed at

2021-11-16 16:07:42

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002129192).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm002129192
data_agm002129192
_cell_length_a     7.96847
_cell_length_b     4.19771
_cell_length_c     10.50203
_cell_angle_alpha  90.00000
_cell_angle_beta   118.27207
_cell_angle_gamma  90.00000
_cell_volume       309.38037
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  S1 S 0.05388 0.00000 0.55945 1.00000
  S2 S 0.05388 0.50000 0.05945 1.00000
  As1 As 0.43059 0.00000 0.99666 1.00000
  As2 As 0.43059 0.50000 0.49666 1.00000
  Ir1 Ir 0.32832 0.00000 0.53446 1.00000
  Ir2 Ir 0.32832 0.50000 0.03446 1.00000
  Ca1 Ca 0.28223 0.00000 0.23584 1.00000
  Ca2 Ca 0.28223 0.50000 0.73584 1.00000
  Rb1 Rb 0.85195 0.00000 0.78349 1.00000
  Rb2 Rb 0.85195 0.50000 0.28349 1.00000
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